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  1. Third-Parties
  2. MatprojStructure
  3. mp-554207

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-554207
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Ta', 'Bi', 'Br', 'O']
  • Chemical System: Bi-Br-O-Ta
  • Density: 8.74351310052271
  • Atomic Density: 0.06018812736542818
  • Unit Cell Volume: 930.4160546481161
  • Molar Volume: 10.005529368669299
  • Full Formula: Ta4 Bi16 Br4 O32
  • Reduced Formula: TaBi4BrO8
  • Formula Anonymous: ABC4D8
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -392.02091943
  • Final energy per atom: -7.00037356125
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.